Geometry & MOs

Info

ID:	41258
PubChem CID:	8145548
Reduced:	ON3C23H30 (1)
Stoich.:	AB3C23D30 (1)
Weight, g/mol:	363.231063
ΔH_f, kcal/mol:	7.59
Dipole, Da:	8.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.769778
Charge, e:	0

Chem-info

IUPAC name:

2-[[[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]methyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CC[C@@H](C)C1=CC=C(C=C1)[C@H](C(C)C)[NH2+]CC2=NC(=O)C3=CC=CC=C3N2

DOS

IR

Vibrations